USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 7 NVA HD3 : A 7 NVA CD : A 8 CYS N :(H bumps) USER MOD NoAdj-H: A 7 NVA HD1 : A 7 NVA CD : A 8 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 NVA H2 : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 7 NVA H : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 8 CYS H : A 8 CYS N : A 7 NVA CD :(H bumps) USER MOD NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD Set 1.1: A 14 SER OG : rot 180:sc= -0.946 USER MOD Set 1.2: A 18 ASN : amide:sc= 0 X(o=-0.95,f=-0.95) USER MOD Single : A 3 GLN : amide:sc= 0.509 K(o=0.51,f=-4.5!) USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.06! USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.162) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 101:sc= 0.414 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 21.383 -1.742 -6.759 1.00 0.00 N ATOM 2 CA PHE A 2 19.910 -1.617 -6.566 1.00 0.00 C ATOM 3 C PHE A 2 19.507 -0.137 -6.450 1.00 0.00 C ATOM 4 O PHE A 2 19.576 0.610 -7.407 1.00 0.00 O ATOM 5 CB PHE A 2 19.613 -2.359 -5.261 1.00 0.00 C ATOM 6 CG PHE A 2 19.793 -3.844 -5.449 1.00 0.00 C ATOM 7 CD1 PHE A 2 18.889 -4.571 -6.233 1.00 0.00 C ATOM 8 CD2 PHE A 2 20.857 -4.498 -4.822 1.00 0.00 C ATOM 9 CE1 PHE A 2 19.055 -5.952 -6.390 1.00 0.00 C ATOM 10 CE2 PHE A 2 21.020 -5.877 -4.976 1.00 0.00 C ATOM 11 CZ PHE A 2 20.121 -6.604 -5.760 1.00 0.00 C ATOM 0 HA PHE A 2 19.351 -2.030 -7.405 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.277 -2.003 -4.473 1.00 0.00 H new ATOM 0 HB3 PHE A 2 18.593 -2.148 -4.939 1.00 0.00 H new ATOM 0 HD1 PHE A 2 18.065 -4.067 -6.716 1.00 0.00 H new ATOM 0 HD2 PHE A 2 21.554 -3.937 -4.218 1.00 0.00 H new ATOM 0 HE1 PHE A 2 18.361 -6.514 -6.997 1.00 0.00 H new ATOM 0 HE2 PHE A 2 21.841 -6.381 -4.489 1.00 0.00 H new ATOM 0 HZ PHE A 2 20.249 -7.670 -5.880 1.00 0.00 H new ATOM 21 N GLN A 3 19.088 0.292 -5.285 1.00 0.00 N ATOM 22 CA GLN A 3 18.684 1.716 -5.105 1.00 0.00 C ATOM 23 C GLN A 3 18.275 1.953 -3.648 1.00 0.00 C ATOM 24 O GLN A 3 17.805 1.055 -2.978 1.00 0.00 O ATOM 25 CB GLN A 3 17.489 1.911 -6.039 1.00 0.00 C ATOM 26 CG GLN A 3 16.809 3.245 -5.725 1.00 0.00 C ATOM 27 CD GLN A 3 15.685 3.495 -6.733 1.00 0.00 C ATOM 28 OE1 GLN A 3 15.684 4.495 -7.424 1.00 0.00 O ATOM 29 NE2 GLN A 3 14.722 2.622 -6.848 1.00 0.00 N ATOM 0 H GLN A 3 19.009 -0.287 -4.449 1.00 0.00 H new ATOM 0 HA GLN A 3 19.490 2.413 -5.333 1.00 0.00 H new ATOM 0 HB2 GLN A 3 17.819 1.894 -7.078 1.00 0.00 H new ATOM 0 HB3 GLN A 3 16.781 1.092 -5.917 1.00 0.00 H new ATOM 0 HG2 GLN A 3 16.407 3.231 -4.712 1.00 0.00 H new ATOM 0 HG3 GLN A 3 17.537 4.055 -5.768 1.00 0.00 H new ATOM 0 HE21 GLN A 3 14.723 1.783 -6.268 1.00 0.00 H new ATOM 0 HE22 GLN A 3 13.969 2.779 -7.518 1.00 0.00 H new ATOM 38 N CYS A 4 18.433 3.148 -3.149 1.00 0.00 N ATOM 39 CA CYS A 4 18.030 3.411 -1.737 1.00 0.00 C ATOM 40 C CYS A 4 16.615 3.991 -1.690 1.00 0.00 C ATOM 41 O CYS A 4 16.113 4.515 -2.665 1.00 0.00 O ATOM 42 CB CYS A 4 19.031 4.434 -1.206 1.00 0.00 C ATOM 43 SG CYS A 4 18.631 4.810 0.520 1.00 0.00 S ATOM 0 H CYS A 4 18.820 3.947 -3.651 1.00 0.00 H new ATOM 0 HA CYS A 4 18.029 2.497 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 4 20.045 4.042 -1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.995 5.343 -1.807 1.00 0.00 H new ATOM 48 N THR A 5 15.974 3.907 -0.559 1.00 0.00 N ATOM 49 CA THR A 5 14.596 4.460 -0.435 1.00 0.00 C ATOM 50 C THR A 5 14.285 4.731 1.034 1.00 0.00 C ATOM 51 O THR A 5 13.178 4.545 1.497 1.00 0.00 O ATOM 52 CB THR A 5 13.673 3.377 -0.996 1.00 0.00 C ATOM 53 OG1 THR A 5 14.404 2.553 -1.894 1.00 0.00 O ATOM 54 CG2 THR A 5 12.505 4.030 -1.735 1.00 0.00 C ATOM 0 H THR A 5 16.346 3.478 0.288 1.00 0.00 H new ATOM 0 HA THR A 5 14.473 5.401 -0.970 1.00 0.00 H new ATOM 0 HB THR A 5 13.286 2.770 -0.178 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.815 1.857 -2.253 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.849 3.256 -2.134 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.945 4.661 -1.045 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.888 4.639 -2.554 1.00 0.00 H new ATOM 62 N PHE A 6 15.269 5.162 1.768 1.00 0.00 N ATOM 63 CA PHE A 6 15.063 5.442 3.214 1.00 0.00 C ATOM 64 C PHE A 6 15.542 6.848 3.570 1.00 0.00 C ATOM 65 O PHE A 6 16.515 7.340 3.032 1.00 0.00 O ATOM 66 CB PHE A 6 15.926 4.409 3.927 1.00 0.00 C ATOM 67 CG PHE A 6 15.957 4.717 5.405 1.00 0.00 C ATOM 68 CD1 PHE A 6 16.902 5.620 5.911 1.00 0.00 C ATOM 69 CD2 PHE A 6 15.042 4.104 6.269 1.00 0.00 C ATOM 70 CE1 PHE A 6 16.930 5.907 7.281 1.00 0.00 C ATOM 71 CE2 PHE A 6 15.071 4.392 7.638 1.00 0.00 C ATOM 72 CZ PHE A 6 16.015 5.293 8.145 1.00 0.00 C ATOM 0 H PHE A 6 16.214 5.334 1.426 1.00 0.00 H new ATOM 0 HA PHE A 6 14.011 5.386 3.494 1.00 0.00 H new ATOM 0 HB2 PHE A 6 15.527 3.408 3.761 1.00 0.00 H new ATOM 0 HB3 PHE A 6 16.937 4.420 3.520 1.00 0.00 H new ATOM 0 HD1 PHE A 6 17.608 6.094 5.245 1.00 0.00 H new ATOM 0 HD2 PHE A 6 14.314 3.409 5.879 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.658 6.603 7.672 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.365 3.919 8.304 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.037 5.514 9.202 1.00 0.00 H new HETATM 82 N NVA A 7 14.883 7.488 4.494 1.00 0.00 N HETATM 83 CA NVA A 7 15.319 8.850 4.909 1.00 0.00 C HETATM 84 CB NVA A 7 16.647 8.622 5.626 1.00 0.00 C HETATM 85 CG NVA A 7 17.349 9.962 5.936 1.00 0.00 C HETATM 86 CD NVA A 7 16.599 11.157 5.314 1.00 0.00 C HETATM 87 C NVA A 7 15.572 9.741 3.701 1.00 0.00 C HETATM 88 O NVA A 7 15.091 9.497 2.612 1.00 0.00 O HETATM 0 HG3 NVA A 7 17.416 10.096 7.016 1.00 0.00 H new HETATM 0 HG2 NVA A 7 18.370 9.935 5.555 1.00 0.00 H new HETATM 0 HD2 NVA A 7 15.587 11.200 5.715 1.00 0.00 H new HETATM 0 HB3 NVA A 7 16.474 8.076 6.553 1.00 0.00 H new HETATM 0 HB2 NVA A 7 17.296 8.002 5.007 1.00 0.00 H new HETATM 0 HA NVA A 7 14.562 9.338 5.523 1.00 0.00 H new ATOM 96 N CYS A 8 16.363 10.762 3.890 1.00 0.00 N ATOM 97 CA CYS A 8 16.697 11.666 2.757 1.00 0.00 C ATOM 98 C CYS A 8 17.937 11.121 2.047 1.00 0.00 C ATOM 99 O CYS A 8 18.293 11.551 0.968 1.00 0.00 O ATOM 100 CB CYS A 8 16.989 13.027 3.390 1.00 0.00 C ATOM 101 SG CYS A 8 16.624 12.959 5.161 1.00 0.00 S ATOM 0 HA CYS A 8 15.895 11.742 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.033 13.296 3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.385 13.799 2.913 1.00 0.00 H new ATOM 105 N CYS A 9 18.589 10.159 2.649 1.00 0.00 N ATOM 106 CA CYS A 9 19.796 9.562 2.019 1.00 0.00 C ATOM 107 C CYS A 9 19.456 9.135 0.596 1.00 0.00 C ATOM 108 O CYS A 9 20.047 9.593 -0.361 1.00 0.00 O ATOM 109 CB CYS A 9 20.124 8.340 2.886 1.00 0.00 C ATOM 110 SG CYS A 9 21.214 7.212 1.977 1.00 0.00 S ATOM 0 H CYS A 9 18.333 9.763 3.553 1.00 0.00 H new ATOM 0 HA CYS A 9 20.637 10.253 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 9 20.605 8.658 3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 9 19.205 7.825 3.166 1.00 0.00 H new ATOM 115 N GLY A 10 18.496 8.262 0.463 1.00 0.00 N ATOM 116 CA GLY A 10 18.092 7.788 -0.895 1.00 0.00 C ATOM 117 C GLY A 10 19.331 7.624 -1.782 1.00 0.00 C ATOM 118 O GLY A 10 19.376 8.106 -2.896 1.00 0.00 O ATOM 0 H GLY A 10 17.971 7.854 1.237 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.563 6.838 -0.815 1.00 0.00 H new ATOM 0 HA3 GLY A 10 17.402 8.500 -1.348 1.00 0.00 H new ATOM 122 N LYS A 11 20.338 6.947 -1.296 1.00 0.00 N ATOM 123 CA LYS A 11 21.573 6.753 -2.112 1.00 0.00 C ATOM 124 C LYS A 11 21.321 5.741 -3.233 1.00 0.00 C ATOM 125 O LYS A 11 20.214 5.292 -3.445 1.00 0.00 O ATOM 126 CB LYS A 11 22.611 6.215 -1.128 1.00 0.00 C ATOM 127 CG LYS A 11 23.698 7.268 -0.903 1.00 0.00 C ATOM 128 CD LYS A 11 25.055 6.579 -0.757 1.00 0.00 C ATOM 129 CE LYS A 11 25.872 6.781 -2.035 1.00 0.00 C ATOM 130 NZ LYS A 11 25.828 5.466 -2.731 1.00 0.00 N ATOM 0 H LYS A 11 20.359 6.520 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 11 21.900 7.676 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 11 22.133 5.963 -0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 11 23.054 5.298 -1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 11 23.721 7.966 -1.740 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.476 7.850 -0.008 1.00 0.00 H new ATOM 0 HD2 LYS A 11 25.592 6.988 0.099 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.916 5.515 -0.567 1.00 0.00 H new ATOM 0 HE2 LYS A 11 25.447 7.570 -2.655 1.00 0.00 H new ATOM 0 HE3 LYS A 11 26.897 7.073 -1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 26.155 5.581 -3.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 26.446 4.791 -2.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 24.852 5.106 -2.731 1.00 0.00 H new ATOM 144 N ARG A 12 22.345 5.381 -3.953 1.00 0.00 N ATOM 145 CA ARG A 12 22.170 4.399 -5.061 1.00 0.00 C ATOM 146 C ARG A 12 22.898 3.093 -4.730 1.00 0.00 C ATOM 147 O ARG A 12 23.976 3.098 -4.170 1.00 0.00 O ATOM 148 CB ARG A 12 22.797 5.067 -6.285 1.00 0.00 C ATOM 149 CG ARG A 12 22.134 4.532 -7.556 1.00 0.00 C ATOM 150 CD ARG A 12 21.275 5.631 -8.185 1.00 0.00 C ATOM 151 NE ARG A 12 20.276 4.907 -9.020 1.00 0.00 N ATOM 152 CZ ARG A 12 19.001 5.103 -8.828 1.00 0.00 C ATOM 153 NH1 ARG A 12 18.517 5.108 -7.616 1.00 0.00 N ATOM 154 NH2 ARG A 12 18.209 5.294 -9.847 1.00 0.00 N ATOM 0 H ARG A 12 23.297 5.724 -3.823 1.00 0.00 H new ATOM 0 HA ARG A 12 21.123 4.146 -5.227 1.00 0.00 H new ATOM 0 HB2 ARG A 12 22.673 6.148 -6.225 1.00 0.00 H new ATOM 0 HB3 ARG A 12 23.869 4.870 -6.311 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.894 4.200 -8.263 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.518 3.664 -7.320 1.00 0.00 H new ATOM 0 HD2 ARG A 12 20.787 6.236 -7.421 1.00 0.00 H new ATOM 0 HD3 ARG A 12 21.879 6.307 -8.790 1.00 0.00 H new ATOM 0 HE ARG A 12 20.589 4.258 -9.742 1.00 0.00 H new ATOM 0 HH11 ARG A 12 19.136 4.959 -6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.520 5.261 -7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.587 5.290 -10.794 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.212 5.447 -9.696 1.00 0.00 H new ATOM 168 N PHE A 13 22.320 1.973 -5.072 1.00 0.00 N ATOM 169 CA PHE A 13 22.984 0.673 -4.777 1.00 0.00 C ATOM 170 C PHE A 13 23.462 0.018 -6.073 1.00 0.00 C ATOM 171 O PHE A 13 22.851 0.157 -7.114 1.00 0.00 O ATOM 172 CB PHE A 13 21.914 -0.183 -4.100 1.00 0.00 C ATOM 173 CG PHE A 13 21.382 0.531 -2.878 1.00 0.00 C ATOM 174 CD1 PHE A 13 22.117 1.572 -2.296 1.00 0.00 C ATOM 175 CD2 PHE A 13 20.155 0.146 -2.322 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.625 2.227 -1.163 1.00 0.00 C ATOM 177 CE2 PHE A 13 19.665 0.801 -1.187 1.00 0.00 C ATOM 178 CZ PHE A 13 20.399 1.841 -0.607 1.00 0.00 C ATOM 0 H PHE A 13 21.418 1.903 -5.542 1.00 0.00 H new ATOM 0 HA PHE A 13 23.862 0.795 -4.142 1.00 0.00 H new ATOM 0 HB2 PHE A 13 21.101 -0.383 -4.798 1.00 0.00 H new ATOM 0 HB3 PHE A 13 22.334 -1.147 -3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 13 23.064 1.869 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 13 19.587 -0.656 -2.770 1.00 0.00 H new ATOM 0 HE1 PHE A 13 22.191 3.031 -0.716 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.719 0.503 -0.758 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.020 2.346 0.269 1.00 0.00 H new ATOM 188 N SER A 14 24.552 -0.694 -6.018 1.00 0.00 N ATOM 189 CA SER A 14 25.073 -1.360 -7.246 1.00 0.00 C ATOM 190 C SER A 14 24.699 -2.845 -7.240 1.00 0.00 C ATOM 191 O SER A 14 24.072 -3.341 -8.155 1.00 0.00 O ATOM 192 CB SER A 14 26.590 -1.189 -7.176 1.00 0.00 C ATOM 193 OG SER A 14 27.015 -1.321 -5.826 1.00 0.00 O ATOM 0 H SER A 14 25.106 -0.844 -5.175 1.00 0.00 H new ATOM 0 HA SER A 14 24.657 -0.931 -8.157 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.081 -1.937 -7.799 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.876 -0.212 -7.566 1.00 0.00 H new ATOM 0 HG SER A 14 27.988 -1.214 -5.777 1.00 0.00 H new ATOM 199 N LEU A 15 25.079 -3.557 -6.215 1.00 0.00 N ATOM 200 CA LEU A 15 24.744 -5.008 -6.149 1.00 0.00 C ATOM 201 C LEU A 15 24.372 -5.398 -4.717 1.00 0.00 C ATOM 202 O LEU A 15 24.420 -4.591 -3.811 1.00 0.00 O ATOM 203 CB LEU A 15 26.017 -5.731 -6.590 1.00 0.00 C ATOM 204 CG LEU A 15 25.644 -6.984 -7.383 1.00 0.00 C ATOM 205 CD1 LEU A 15 24.902 -6.579 -8.658 1.00 0.00 C ATOM 206 CD2 LEU A 15 26.917 -7.747 -7.757 1.00 0.00 C ATOM 0 H LEU A 15 25.607 -3.197 -5.420 1.00 0.00 H new ATOM 0 HA LEU A 15 23.893 -5.265 -6.780 1.00 0.00 H new ATOM 0 HB2 LEU A 15 26.630 -5.069 -7.202 1.00 0.00 H new ATOM 0 HB3 LEU A 15 26.613 -6.003 -5.719 1.00 0.00 H new ATOM 0 HG LEU A 15 25.002 -7.621 -6.775 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.636 -7.472 -9.223 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.996 -6.033 -8.394 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.545 -5.942 -9.266 1.00 0.00 H new ATOM 0 HD21 LEU A 15 26.653 -8.641 -8.322 1.00 0.00 H new ATOM 0 HD22 LEU A 15 27.558 -7.109 -8.365 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.448 -8.035 -6.850 1.00 0.00 H new ATOM 218 N ASP A 16 23.996 -6.630 -4.508 1.00 0.00 N ATOM 219 CA ASP A 16 23.613 -7.073 -3.137 1.00 0.00 C ATOM 220 C ASP A 16 24.701 -6.691 -2.130 1.00 0.00 C ATOM 221 O ASP A 16 24.443 -6.019 -1.152 1.00 0.00 O ATOM 222 CB ASP A 16 23.466 -8.592 -3.245 1.00 0.00 C ATOM 223 CG ASP A 16 23.556 -9.224 -1.854 1.00 0.00 C ATOM 224 OD1 ASP A 16 22.566 -9.184 -1.142 1.00 0.00 O ATOM 225 OD2 ASP A 16 24.613 -9.737 -1.525 1.00 0.00 O ATOM 0 H ASP A 16 23.937 -7.350 -5.228 1.00 0.00 H new ATOM 0 HA ASP A 16 22.694 -6.603 -2.787 1.00 0.00 H new ATOM 0 HB2 ASP A 16 22.511 -8.842 -3.706 1.00 0.00 H new ATOM 0 HB3 ASP A 16 24.247 -8.997 -3.889 1.00 0.00 H new ATOM 230 N PHE A 17 25.917 -7.102 -2.355 1.00 0.00 N ATOM 231 CA PHE A 17 26.996 -6.738 -1.396 1.00 0.00 C ATOM 232 C PHE A 17 26.914 -5.245 -1.081 1.00 0.00 C ATOM 233 O PHE A 17 26.814 -4.845 0.062 1.00 0.00 O ATOM 234 CB PHE A 17 28.302 -7.072 -2.111 1.00 0.00 C ATOM 235 CG PHE A 17 29.349 -7.458 -1.095 1.00 0.00 C ATOM 236 CD1 PHE A 17 30.133 -6.469 -0.489 1.00 0.00 C ATOM 237 CD2 PHE A 17 29.537 -8.803 -0.758 1.00 0.00 C ATOM 238 CE1 PHE A 17 31.105 -6.825 0.454 1.00 0.00 C ATOM 239 CE2 PHE A 17 30.508 -9.160 0.185 1.00 0.00 C ATOM 240 CZ PHE A 17 31.292 -8.171 0.791 1.00 0.00 C ATOM 0 H PHE A 17 26.209 -7.668 -3.152 1.00 0.00 H new ATOM 0 HA PHE A 17 26.915 -7.274 -0.450 1.00 0.00 H new ATOM 0 HB2 PHE A 17 28.145 -7.889 -2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 17 28.642 -6.213 -2.690 1.00 0.00 H new ATOM 0 HD1 PHE A 17 29.988 -5.431 -0.749 1.00 0.00 H new ATOM 0 HD2 PHE A 17 28.933 -9.566 -1.226 1.00 0.00 H new ATOM 0 HE1 PHE A 17 31.710 -6.062 0.921 1.00 0.00 H new ATOM 0 HE2 PHE A 17 30.652 -10.198 0.445 1.00 0.00 H new ATOM 0 HZ PHE A 17 32.041 -8.446 1.519 1.00 0.00 H new ATOM 250 N ASN A 18 26.938 -4.416 -2.088 1.00 0.00 N ATOM 251 CA ASN A 18 26.841 -2.951 -1.843 1.00 0.00 C ATOM 252 C ASN A 18 25.414 -2.605 -1.413 1.00 0.00 C ATOM 253 O ASN A 18 25.151 -1.545 -0.881 1.00 0.00 O ATOM 254 CB ASN A 18 27.175 -2.297 -3.185 1.00 0.00 C ATOM 255 CG ASN A 18 28.677 -2.418 -3.451 1.00 0.00 C ATOM 256 OD1 ASN A 18 29.097 -3.188 -4.291 1.00 0.00 O ATOM 257 ND2 ASN A 18 29.509 -1.682 -2.767 1.00 0.00 N ATOM 0 H ASN A 18 27.020 -4.689 -3.067 1.00 0.00 H new ATOM 0 HA ASN A 18 27.513 -2.609 -1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 18 26.613 -2.778 -3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 18 26.880 -1.248 -3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 18 30.512 -1.753 -2.938 1.00 0.00 H new ATOM 0 HD22 ASN A 18 29.156 -1.035 -2.061 1.00 0.00 H new ATOM 264 N LEU A 19 24.493 -3.504 -1.637 1.00 0.00 N ATOM 265 CA LEU A 19 23.079 -3.246 -1.240 1.00 0.00 C ATOM 266 C LEU A 19 22.961 -3.228 0.283 1.00 0.00 C ATOM 267 O LEU A 19 22.478 -2.279 0.867 1.00 0.00 O ATOM 268 CB LEU A 19 22.284 -4.419 -1.813 1.00 0.00 C ATOM 269 CG LEU A 19 20.788 -4.113 -1.727 1.00 0.00 C ATOM 270 CD1 LEU A 19 20.341 -4.178 -0.264 1.00 0.00 C ATOM 271 CD2 LEU A 19 20.524 -2.709 -2.271 1.00 0.00 C ATOM 0 H LEU A 19 24.660 -4.408 -2.079 1.00 0.00 H new ATOM 0 HA LEU A 19 22.716 -2.286 -1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.571 -4.594 -2.850 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.512 -5.331 -1.261 1.00 0.00 H new ATOM 0 HG LEU A 19 20.233 -4.844 -2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.275 -3.960 -0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 19 20.532 -5.176 0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 19 20.897 -3.444 0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 19 19.458 -2.490 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 19 21.079 -1.980 -1.681 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.847 -2.655 -3.311 1.00 0.00 H new ATOM 283 N LYS A 20 23.402 -4.272 0.932 1.00 0.00 N ATOM 284 CA LYS A 20 23.314 -4.309 2.418 1.00 0.00 C ATOM 285 C LYS A 20 24.459 -3.499 3.021 1.00 0.00 C ATOM 286 O LYS A 20 24.330 -2.909 4.075 1.00 0.00 O ATOM 287 CB LYS A 20 23.437 -5.786 2.793 1.00 0.00 C ATOM 288 CG LYS A 20 22.368 -6.142 3.827 1.00 0.00 C ATOM 289 CD LYS A 20 22.756 -7.441 4.536 1.00 0.00 C ATOM 290 CE LYS A 20 22.793 -7.208 6.048 1.00 0.00 C ATOM 291 NZ LYS A 20 23.775 -8.201 6.566 1.00 0.00 N ATOM 0 H LYS A 20 23.817 -5.097 0.499 1.00 0.00 H new ATOM 0 HA LYS A 20 22.384 -3.880 2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.321 -6.408 1.906 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.429 -5.988 3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.266 -5.335 4.553 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.400 -6.256 3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.039 -8.226 4.296 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.731 -7.781 4.186 1.00 0.00 H new ATOM 0 HE2 LYS A 20 23.100 -6.189 6.283 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.810 -7.355 6.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.856 -8.103 7.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.453 -9.162 6.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.703 -8.032 6.129 1.00 0.00 H new ATOM 305 N THR A 21 25.576 -3.451 2.349 1.00 0.00 N ATOM 306 CA THR A 21 26.718 -2.664 2.872 1.00 0.00 C ATOM 307 C THR A 21 26.276 -1.210 3.052 1.00 0.00 C ATOM 308 O THR A 21 26.905 -0.437 3.748 1.00 0.00 O ATOM 309 CB THR A 21 27.797 -2.800 1.792 1.00 0.00 C ATOM 310 OG1 THR A 21 28.581 -3.955 2.055 1.00 0.00 O ATOM 311 CG2 THR A 21 28.698 -1.566 1.786 1.00 0.00 C ATOM 0 H THR A 21 25.743 -3.924 1.461 1.00 0.00 H new ATOM 0 HA THR A 21 27.084 -3.005 3.841 1.00 0.00 H new ATOM 0 HB THR A 21 27.316 -2.892 0.818 1.00 0.00 H new ATOM 0 HG1 THR A 21 28.291 -4.687 1.472 1.00 0.00 H new ATOM 0 HG21 THR A 21 29.460 -1.676 1.014 1.00 0.00 H new ATOM 0 HG22 THR A 21 28.099 -0.679 1.581 1.00 0.00 H new ATOM 0 HG23 THR A 21 29.179 -1.462 2.759 1.00 0.00 H new ATOM 319 N HIS A 22 25.191 -0.836 2.427 1.00 0.00 N ATOM 320 CA HIS A 22 24.700 0.562 2.560 1.00 0.00 C ATOM 321 C HIS A 22 23.440 0.611 3.424 1.00 0.00 C ATOM 322 O HIS A 22 23.455 1.087 4.539 1.00 0.00 O ATOM 323 CB HIS A 22 24.360 1.019 1.140 1.00 0.00 C ATOM 324 CG HIS A 22 23.555 2.286 1.226 1.00 0.00 C ATOM 325 ND1 HIS A 22 24.127 3.529 1.022 1.00 0.00 N ATOM 326 CD2 HIS A 22 22.238 2.523 1.554 1.00 0.00 C ATOM 327 CE1 HIS A 22 23.174 4.454 1.236 1.00 0.00 C ATOM 328 NE2 HIS A 22 22.009 3.897 1.560 1.00 0.00 N ATOM 0 H HIS A 22 24.625 -1.440 1.831 1.00 0.00 H new ATOM 0 HA HIS A 22 25.448 1.198 3.032 1.00 0.00 H new ATOM 0 HB2 HIS A 22 25.272 1.188 0.568 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.795 0.246 0.618 1.00 0.00 H new ATOM 0 HD1 HIS A 22 25.095 3.711 0.757 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.501 1.764 1.772 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.334 5.519 1.155 1.00 0.00 H new ATOM 336 N VAL A 23 22.342 0.137 2.905 1.00 0.00 N ATOM 337 CA VAL A 23 21.074 0.180 3.686 1.00 0.00 C ATOM 338 C VAL A 23 21.305 -0.303 5.123 1.00 0.00 C ATOM 339 O VAL A 23 20.533 -0.009 6.014 1.00 0.00 O ATOM 340 CB VAL A 23 20.129 -0.750 2.935 1.00 0.00 C ATOM 341 CG1 VAL A 23 20.762 -2.135 2.824 1.00 0.00 C ATOM 342 CG2 VAL A 23 18.804 -0.839 3.690 1.00 0.00 C ATOM 0 H VAL A 23 22.267 -0.277 1.976 1.00 0.00 H new ATOM 0 HA VAL A 23 20.670 1.189 3.771 1.00 0.00 H new ATOM 0 HB VAL A 23 19.946 -0.361 1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 23 20.087 -2.802 2.287 1.00 0.00 H new ATOM 0 HG12 VAL A 23 21.706 -2.061 2.283 1.00 0.00 H new ATOM 0 HG13 VAL A 23 20.946 -2.532 3.822 1.00 0.00 H new ATOM 0 HG21 VAL A 23 18.125 -1.504 3.156 1.00 0.00 H new ATOM 0 HG22 VAL A 23 18.982 -1.230 4.692 1.00 0.00 H new ATOM 0 HG23 VAL A 23 18.359 0.153 3.762 1.00 0.00 H new ATOM 352 N LYS A 24 22.360 -1.037 5.360 1.00 0.00 N ATOM 353 CA LYS A 24 22.635 -1.529 6.741 1.00 0.00 C ATOM 354 C LYS A 24 22.501 -0.394 7.763 1.00 0.00 C ATOM 355 O LYS A 24 22.321 -0.638 8.936 1.00 0.00 O ATOM 356 CB LYS A 24 24.073 -2.048 6.697 1.00 0.00 C ATOM 357 CG LYS A 24 24.593 -2.235 8.124 1.00 0.00 C ATOM 358 CD LYS A 24 25.322 -3.576 8.232 1.00 0.00 C ATOM 359 CE LYS A 24 26.015 -3.673 9.592 1.00 0.00 C ATOM 360 NZ LYS A 24 26.716 -4.987 9.573 1.00 0.00 N ATOM 0 H LYS A 24 23.043 -1.317 4.656 1.00 0.00 H new ATOM 0 HA LYS A 24 21.929 -2.301 7.045 1.00 0.00 H new ATOM 0 HB2 LYS A 24 24.113 -2.994 6.157 1.00 0.00 H new ATOM 0 HB3 LYS A 24 24.708 -1.346 6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 24 25.268 -1.420 8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.764 -2.202 8.831 1.00 0.00 H new ATOM 0 HD2 LYS A 24 24.615 -4.397 8.113 1.00 0.00 H new ATOM 0 HD3 LYS A 24 26.055 -3.669 7.431 1.00 0.00 H new ATOM 0 HE2 LYS A 24 26.718 -2.852 9.737 1.00 0.00 H new ATOM 0 HE3 LYS A 24 25.293 -3.622 10.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 27.216 -5.127 10.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 26.021 -5.749 9.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 27.401 -5.004 8.791 1.00 0.00 H new ATOM 374 N ILE A 25 22.576 0.841 7.340 1.00 0.00 N ATOM 375 CA ILE A 25 22.428 1.959 8.320 1.00 0.00 C ATOM 376 C ILE A 25 20.946 2.167 8.617 1.00 0.00 C ATOM 377 O ILE A 25 20.515 2.120 9.752 1.00 0.00 O ATOM 378 CB ILE A 25 22.993 3.197 7.637 1.00 0.00 C ATOM 379 CG1 ILE A 25 24.326 2.865 6.970 1.00 0.00 C ATOM 380 CG2 ILE A 25 23.207 4.296 8.679 1.00 0.00 C ATOM 381 CD1 ILE A 25 24.264 3.290 5.506 1.00 0.00 C ATOM 0 H ILE A 25 22.731 1.122 6.372 1.00 0.00 H new ATOM 0 HA ILE A 25 22.944 1.752 9.257 1.00 0.00 H new ATOM 0 HB ILE A 25 22.290 3.539 6.878 1.00 0.00 H new ATOM 0 HG12 ILE A 25 25.141 3.381 7.478 1.00 0.00 H new ATOM 0 HG13 ILE A 25 24.529 1.797 7.044 1.00 0.00 H new ATOM 0 HG21 ILE A 25 23.612 5.184 8.193 1.00 0.00 H new ATOM 0 HG22 ILE A 25 22.255 4.542 9.150 1.00 0.00 H new ATOM 0 HG23 ILE A 25 23.907 3.947 9.438 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.211 3.058 5.019 1.00 0.00 H new ATOM 0 HD12 ILE A 25 23.458 2.754 5.005 1.00 0.00 H new ATOM 0 HD13 ILE A 25 24.079 4.362 5.446 1.00 0.00 H new ATOM 393 N HIS A 26 20.160 2.377 7.598 1.00 0.00 N ATOM 394 CA HIS A 26 18.700 2.565 7.820 1.00 0.00 C ATOM 395 C HIS A 26 18.183 1.393 8.647 1.00 0.00 C ATOM 396 O HIS A 26 17.193 1.493 9.345 1.00 0.00 O ATOM 397 CB HIS A 26 18.070 2.564 6.425 1.00 0.00 C ATOM 398 CG HIS A 26 18.868 3.450 5.508 1.00 0.00 C ATOM 399 ND1 HIS A 26 19.699 4.454 5.986 1.00 0.00 N ATOM 400 CD2 HIS A 26 18.981 3.491 4.141 1.00 0.00 C ATOM 401 CE1 HIS A 26 20.268 5.049 4.921 1.00 0.00 C ATOM 402 NE2 HIS A 26 19.862 4.502 3.776 1.00 0.00 N ATOM 0 H HIS A 26 20.464 2.426 6.626 1.00 0.00 H new ATOM 0 HA HIS A 26 18.463 3.486 8.353 1.00 0.00 H new ATOM 0 HB2 HIS A 26 18.040 1.549 6.030 1.00 0.00 H new ATOM 0 HB3 HIS A 26 17.040 2.915 6.480 1.00 0.00 H new ATOM 0 HD1 HIS A 26 19.851 4.696 6.965 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.464 2.837 3.454 1.00 0.00 H new ATOM 0 HE1 HIS A 26 20.968 5.869 4.987 1.00 0.00 H new ATOM 410 N THR A 27 18.866 0.284 8.582 1.00 0.00 N ATOM 411 CA THR A 27 18.444 -0.902 9.370 1.00 0.00 C ATOM 412 C THR A 27 19.421 -1.119 10.527 1.00 0.00 C ATOM 413 O THR A 27 19.169 -1.891 11.431 1.00 0.00 O ATOM 414 CB THR A 27 18.484 -2.078 8.391 1.00 0.00 C ATOM 415 OG1 THR A 27 17.769 -3.174 8.942 1.00 0.00 O ATOM 416 CG2 THR A 27 19.933 -2.489 8.137 1.00 0.00 C ATOM 0 H THR A 27 19.702 0.150 8.013 1.00 0.00 H new ATOM 0 HA THR A 27 17.451 -0.785 9.803 1.00 0.00 H new ATOM 0 HB THR A 27 18.025 -1.780 7.448 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.792 -3.928 8.316 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.957 -3.326 7.440 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.481 -1.648 7.713 1.00 0.00 H new ATOM 0 HG23 THR A 27 20.397 -2.787 9.077 1.00 0.00 H new ATOM 424 N GLY A 28 20.539 -0.440 10.506 1.00 0.00 N ATOM 425 CA GLY A 28 21.531 -0.608 11.606 1.00 0.00 C ATOM 426 C GLY A 28 22.121 0.754 11.975 1.00 0.00 C ATOM 427 O GLY A 28 21.630 1.355 12.916 1.00 0.00 O ATOM 428 OXT GLY A 28 23.055 1.173 11.311 1.00 0.00 O ATOM 0 H GLY A 28 20.806 0.221 9.777 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.052 -1.056 12.476 1.00 0.00 H new ATOM 0 HA3 GLY A 28 22.324 -1.287 11.294 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 20.426 5.045 1.943 1.00 0.00 ZN